Found 187 results

Search term: MF = 'C_{14}H_{9}BrFN_{3}O_{3}'
ChemSpider 2D Image | N'-[(E)-(4-Bromo-3-nitrophenyl)methylene]-3-fluorobenzohydrazide | C14H9BrFN3O3

N'-[(E)-(4-Bromo-3-nitrophenyl)methylene]-3-fluorobenzohydrazide

  • Molecular FormulaC14H9BrFN3O3
  • Average mass366.142 Da
  • Monoisotopic mass364.981110 Da
  • ChemSpider ID7911922

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzoic acid, 3-fluoro-, 2-[(1E)-(4-bromo-3-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Brom-3-nitrophenyl)methylen]-3-fluorbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Bromo-3-nitrophenyl)methylene]-3-fluorobenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Bromo-3-nitrophényl)méthylène]-3-fluorobenzohydrazide [French] [ACD/IUPAC Name]
355828-99-8 [RN]
3-Fluoro-benzoic acid (4-bromo-3-nitro-benzylidene)-hydrazide
N'-[(E)-(4-bromo-3-nitrophenyl)methylidene]-3-fluorobenzohydrazide
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-fluorobenzamide
N`-[(1E)-(4-BROMO-3-NITROPHENYL)METHYLIDENE]-3-FLUOROBENZOHYDRAZIDE

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 82.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.14
    ACD/KOC (pH 5.5): 2239.16
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.07
    ACD/KOC (pH 7.4): 2238.70
    Polar Surface Area: 87 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 228.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.74E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.424
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1164 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6521
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0129
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  33.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6541 E-12 cm3/molecule-sec
      Half-Life =     1.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.282E+004
      Log Koc:  4.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.141 (BCF = 138.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+009  hours   (5.323E+007 days)
    Half-Life from Model Lake : 1.394E+010  hours   (5.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.07e-005       29.7         1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.821           3.89e+004    0          
     Persistence Time: 7.82e+003 hr

    Click to predict properties on the Chemicalize site


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